8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole

C69H44N4 — CID 118968771

About 8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole

8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole (PubChem CID 118968771) has the molecular formula C69H44N4 and a molecular weight of 929.14 g/mol. Its IUPAC name is 8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole
• PubChem CID: 118968771
• Molecular Formula: C69H44N4
• Molecular Weight: 929.14 g/mol
• Exact Mass: 928.36
• IUPAC Name: 8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole
• SMILES: c1ccc(-c2ccc(-n3c4ccncc4c4cc(-c5ccc(-c6cc(-c7ccc8ccccc8c7)nc(-c7cccc(-c8c9ccccc9c(-c9ccccc9)c9ccccc89)c7)n6)cc5)ccc43)cc2)cc1
• InChI: InChI=1S/C69H44N4/c1-3-14-45(15-4-1)47-32-35-56(36-33-47)73-65-37-34-52(42-61(65)62-44-70-39-38-66(62)73)48-26-29-49(30-27-48)63-43-64(53-31-28-46-16-7-8-19-51(46)40-53)72-69(71-63)55-21-13-20-54(41-55)68-59-24-11-9-22-57(59)67(50-17-5-2-6-18-50)58-23-10-12-25-60(58)68/h1-44H
• InChIKey: IYXIBELMSDZDJL-UHFFFAOYSA-N
• XLogP: 18.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.14
LogP ≤ 5	18.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole?

The IUPAC name of 8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole (CID 118968771) is 8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole.

What is the SMILES notation for 8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole?

The canonical SMILES for 8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole is c1ccc(-c2ccc(-n3c4ccncc4c4cc(-c5ccc(-c6cc(-c7ccc8ccccc8c7)nc(-c7cccc(-c8c9ccccc9c(-c9ccccc9)c9ccccc89)c7)n6)cc5)ccc43)cc2)cc1.

What is the InChIKey of 8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole?

The InChIKey is IYXIBELMSDZDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44N4/c1-3-14-45(15-4-1)47-32-35-56(36-33-47)73-65-37-34-52(42-61(65)62-44-70-39-38-66(62)73)48-26-29-49(30-27-48)63-43-64(53-31-28-46-16-7-8-19-51(46)40-53)72-69(71-63)55-21-13-20-54(41-55)68-59-24-11-9-22-57(59)67(50-17-5-2-6-18-50)58-23-10-12-25-60(58)68/h1-44H.

What are the key properties of 8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole?

8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole has a molecular weight of 929.14 g/mol, XLogP of 18.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole is sourced from PubChem (CID 118968771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).